ChemSpider 2D Image | 7-[(2S)-2-Hydroxy-3-phenoxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C19H25N5O5

7-[(2S)-2-Hydroxy-3-phenoxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H25N5O5
  • Average mass403.432 Da
  • Monoisotopic mass403.185577 Da
  • ChemSpider ID5364864

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Purine-2,6-dione, 3,7-dihydro-7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl- [ACD/Index Name]
7-[(2S)-2-Hydroxy-3-phenoxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[(2S)-2-Hydroxy-3-phenoxypropyl]-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[(2S)-2-Hydroxy-3-phénoxypropyl]-8-[(3-méthoxypropyl)amino]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01839906 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.67
ACD/KOC (pH 5.5): 120.46
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.64
ACD/KOC (pH 7.4): 119.99
Polar Surface Area: 118 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 291.6±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-020  (Modified Grain method)
    Subcooled liquid VP: 2.9E-017 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  379.4
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1448 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -20.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3931
   Biowin2 (Non-Linear Model)     :   0.0526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0496
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1578
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.87E-015 Pa (2.9E-017 mm Hg)
  Log Koa (Koawin est  ): 21.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+008 
       Octanol/air (Koa) model:  9.04E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1731 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.551 (BCF = 0.2809)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+019  hours   (6.731E+017 days)
    Half-Life from Model Lake : 1.762E+020  hours   (7.343E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.08e-005       2.56         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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